4-[2-(2-oxopiperidin-1-yl)acetyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 383250
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)CCc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C19H25N3O3/c23-17-8-4-5-10-21(17)15-19(25)22-13-12-20(18(24)14-22)11-9-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
• InChIKey: ZBFSLXFBLAMYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxopiperidin-1-yl)acetyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-oxopiperidin-1-yl)acetyl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[(2-oxopiperidin-1-yl)acetyl]-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.792368
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16703044
• LogD (pH = 7.4): 0.16703047
• Log P: 0.16703047
• 摩尔折射率: 94.5546 cm^3
• 极化性: 36.451534 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5